hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding
- Zhengzhou University, China
- University of London
- University of Science and Technology, Beijing, China
- Fudan University, China
First-principles total energy calculations within density functional theory have been performed to study the geometric and electronic structures of Ru{sub n} nanoclusters of varying size n (14{<=}n{<=}42). Strikingly, for the size range of n=14 to 38, the clusters always prefer a hexagonal bilayer structure with A-A stacking, rather than some of the more closely packed forms, or bilayer with A-B stacking. Such an intriguing 'molecular double-wheel' form is stabilized by substantially enhanced interlayer covalent bonding associated with strong s-d hybridization. Similar A-A stacking is also observed in the ground states or low-lying isomers of the clusters composed of other hcp elements, such as Os, Tc, Re, and Co. Note that these 'molecular double-wheels' show enhanced chemical activity toward H{sub 2}O splitting relative to their bulk counterpart, implying its potential applications as nanocatalysts.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1011017
- Journal Information:
- Physical Review B, Vol. 82, Issue 3; ISSN 1098--0121
- Country of Publication:
- United States
- Language:
- English
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